1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one

C32H32F2N2O3 — CID 159614416

IUPAC1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc12
InChIInChI=1S/C32H32F2N2O3/c1-5-27(37)29-25-16-24(22-9-8-10-23(15-22)31(38)36-18-32(33,34)19-36)26(35(6-2)7-3)17-28(25)39-30(29)21-13-11-20(4)12-14-21/h8-17H,5-7,18-19H2,1-4H3
InChIKeyRMYOGHZTNSHWNV-UHFFFAOYSA-N
MW530.62 g/mol
LogP7.61
Rot. Bonds8

About 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one

1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 159614416) has the molecular formula C32H32F2N2O3 and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
PubChem CID159614416
Molecular FormulaC32H32F2N2O3
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Name1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc12
InChIInChI=1S/C32H32F2N2O3/c1-5-27(37)29-25-16-24(22-9-8-10-23(15-22)31(38)36-18-32(33,34)19-36)26(35(6-2)7-3)17-28(25)39-30(29)21-13-11-20(4)12-14-21/h8-17H,5-7,18-19H2,1-4H3
InChIKeyRMYOGHZTNSHWNV-UHFFFAOYSA-N
XLogP7.61
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 159264814
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 157455206
N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158603431
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 149091994
N-(4-cyanooxan-4-yl)-3-[6-[ethyl(methylsulfonyl)amino]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 162256796
N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158303726
N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105

Frequently Asked Questions

What is the IUPAC name of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one (CID 159614416) is 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc12.
What is the InChIKey of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one?
The InChIKey is RMYOGHZTNSHWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O3/c1-5-27(37)29-25-16-24(22-9-8-10-23(15-22)31(38)36-18-32(33,34)19-36)26(35(6-2)7-3)17-28(25)39-30(29)21-13-11-20(4)12-14-21/h8-17H,5-7,18-19H2,1-4H3.
What are the key properties of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one?
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 530.62 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 159614416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).